Basic information
- CAS
72915-15-2- Standard SMILES
CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)CC(C)(C)SSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O- InChIKey
SJNHVFYSJNBCKE-UHFFFAOYSA-N- Molecular formula
- C45H69N11O11S2
- Average molar mass
- 1,004.2 g/mol
- Monoisotopic mass
- 1,003.46194441
Overview
an oxytocin antagonist
Names & identifiers
- Preferred name
- Oxytocin, 1-desaminopenicillamyl-phe(2)-
- IUPAC
- N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-butan-2-yl-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Names & synonyms
OXAPP72915-15-21-Deaminopenicillamine-2-phe-oxytocinOxytocin, 1-desaminopenicillamyl-phe(2)-Oxytocin, 1-desaminopenicillamyl-phenylalanyl(2)-RefChem:169125N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-butan-2-yl-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamideSCHEMBL15512272Oxytocin, 1-(3-mercapto-3-methylbutanoic acid)-2-L-phenylalanine-
Database identifiers
- CAS
72915-15-2- PubChem CID
- 192023
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 404 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 17
- Heavy atoms
- 69
- Formal charge
- 0
- Complexity
- 1,880
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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